Locating transition states using double-ended classical trajectories

Details Locating transition states using double-ended classical trajectories Locating transition states using double-ended classical trajectories

1994-09-20

arxiv.org/abs/chem-ph/9409002v1

J. Chem. Phys. 101, 10458 (1994)

Physics

Chemical Physics

Journal of Chemical Physics, 13 pages

Scientific paper

10.1063/1.467863

In this paper we present a method for locating transition states and
higher-order saddles on potential energy surfaces using double-ended classical
trajectories. We then apply this method to 7- and 8-atom Lennard-Jones
clusters, finding one previously unreported transition state for the 7-atom
cluster and two for the 8-atom cluster.

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